5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide

C25H39NO3 — CID 21038695

IUPAC5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCC#CCC(C)(C)[C@@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H39NO3/c1-6-7-14-25(2,3)23(28)13-12-20-21-16-18(15-19(21)17-22(20)27)10-8-9-11-24(29)26(4)5/h12-13,15,19-23,27-28H,8-11,14,16-17H2,1-5H3/b13-12+/t19-,20+,21-,22+,23-/m0/s1
InChIKeyKFWUVFARGWUPOL-OTENXXITSA-N
MW401.59 g/mol
LogP3.93
Rot. Bonds9

About 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (PubChem CID 21038695) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.

Molecular Properties

Compound Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
PubChem CID21038695
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCC#CCC(C)(C)[C@@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H39NO3/c1-6-7-14-25(2,3)23(28)13-12-20-21-16-18(15-19(21)17-22(20)27)10-8-9-11-24(29)26(4)5/h12-13,15,19-23,27-28H,8-11,14,16-17H2,1-5H3/b13-12+/t19-,20+,21-,22+,23-/m0/s1
InChIKeyKFWUVFARGWUPOL-OTENXXITSA-N
XLogP3.93
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (CID 21038695) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.
What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The canonical SMILES for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is CC#CCC(C)(C)[C@@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The InChIKey is KFWUVFARGWUPOL-OTENXXITSA-N. The full InChI is InChI=1S/C25H39NO3/c1-6-7-14-25(2,3)23(28)13-12-20-21-16-18(15-19(21)17-22(20)27)10-8-9-11-24(29)26(4)5/h12-13,15,19-23,27-28H,8-11,14,16-17H2,1-5H3/b13-12+/t19-,20+,21-,22+,23-/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide has a molecular weight of 401.59 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is sourced from PubChem (CID 21038695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).